3-((3-Fluorophenyl)amino)propanoic acid

Introduction

CAS No. :	885275-89-8	MDL No. :	MFCD07784303
Formula :	C9H10FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WKMPTGFIUPPIGN-UHFFFAOYSA-N
M.W :	183.18	Pubchem ID :	17244968
Synonyms :		Chemical Name :	3-((3-Fluorophenyl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.09
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.816 mg/ml ; 0.00446 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.345 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.225 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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